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| SMILES: | P(OCC1OC([n+]2c[nH]c(C(OCC)=O)c2N)C2OC(OC12)(C)C)(=O)([O-])[ O-] |
| InChI: | InChI=1/C14H22N3O9P/c1-4-22-13(18)8-11(15)17(6-16-8)12-10-9(25-14(2,3)26-10)7(24-12)5-23-27(19,20)21/h6-7,9-10,12H,4-5H2,1-3H3,(H4,15,18,19,20,21)/p-1/t7-,9+,10+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=11.8271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.308 g/mol | logS: -1.79751 | SlogP: -2.6508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606748 | Sterimol/B1: 3.50034 | Sterimol/B2: 3.7228 | Sterimol/B3: 6.62349 | |||
| Sterimol/B4: 6.65079 | Sterimol/L: 16.8843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.435 | Positive charged surface: 412.684 | Negative charged surface: 217.751 | Volume: 329.75 | |||
| Hydrophobic surface: 299.002 | Hydrophilic surface: 331.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 3 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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